2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one

C11H16N2O2S — CID 114578924

IUPAC2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(CCO)Sc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C11H16N2O2S/c1-7(4-5-14)16-10-6-9(15)12-11(13-10)8-2-3-8/h6-8,14H,2-5H2,1H3,(H,12,13,15)
InChIKeyXCRUHRFICAQBNU-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.51
Rot. Bonds5

About 2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one

2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114578924) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114578924
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(CCO)Sc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C11H16N2O2S/c1-7(4-5-14)16-10-6-9(15)12-11(13-10)8-2-3-8/h6-8,14H,2-5H2,1H3,(H,12,13,15)
InChIKeyXCRUHRFICAQBNU-UHFFFAOYSA-N
XLogP1.51
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354818
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354824
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355115
2-cyclopropyl-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771078
4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 107771100
2-ethyl-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771121
4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-1H-pyrimidin-6-one
CID 107771188
methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
CID 113602935
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573941
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573951
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573961
2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114574062

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one (CID 114578924) is 2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one is CC(CCO)Sc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is XCRUHRFICAQBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-7(4-5-14)16-10-6-9(15)12-11(13-10)8-2-3-8/h6-8,14H,2-5H2,1H3,(H,12,13,15).
What are the key properties of 2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one?
2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 240.33 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114578924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).